Ab initio study on the mechanism of the HCO+O2→HO2+CO reaction

Autor:	Julio Peiró-García, Víctor M. Ramírez-Ramírez, Ignacio Nebot-Gil, Mónica Martı́nez-Ávila
Rok vydání:	2003
Předmět:	Reaction mechanism Temperature and pressure Computational chemistry Ab initio quantum chemistry methods Chemistry Ab initio General Physics and Astronomy Physical and Theoretical Chemistry Hydrogen atom abstraction Diatomic molecule
Zdroj:	Chemical Physics Letters. 370:313-318
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(03)00106-4
Popis:	The gas-phase reaction HCO+O 2 →CO+HO 2 has been investigated by means of ab initio calculations. The mechanism can proceed through either a direct hydrogen abstraction or addition of O 2 to the formyl radical. The energy barriers calculated at the QCISD(T)/6-311G(2df,2p) level of theory upon QCISD/6-311G(d,p) optimized structures are, respectively, of 2.98 kcal mol −1 for the direct abstraction and of 2.26 kcal mol −1 for the addition. Thus, the results obtained show that there is not a dominant pathway in the HCO+O 2 reaction under atmospheric conditions of temperature and pressure.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4f87dd543188f106a6d33d964273f813 https://doi.org/10.1016/s0009-2614(03)00106-4 Zobrazit plný text záznamu Full Text from ScienceDirect